LAMMPS (20 Nov 2019)

WARNING-WARNING-WARNING-WARNING-WARNING
This LAMMPS executable was compiled using C++98 compatibility.
Please report the compiler info below at https://github.com/lammps/lammps/issues/1659
GNU C++ 4.8.5
WARNING-WARNING-WARNING-WARNING-WARNING

Reading data file ...
  orthogonal box = (1.74267 1.74267 1.74267) to (18.2573 18.2573 18.2573)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  320 atoms
  reading velocities ...
  320 velocities
  scanning bonds ...
  8 = max bonds/atom
  scanning angles ...
  18 = max angles/atom
  scanning dihedrals ...
  22 = max dihedrals/atom
  scanning impropers ...
  26 = max impropers/atom
  reading bonds ...
  320 bonds
  reading angles ...
  480 angles
  reading dihedrals ...
  640 dihedrals
  reading impropers ...
  160 impropers
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:   0          0          0         
  special bond factors coul: 0          0          0         
  3 = max # of 1-2 neighbors
  6 = max # of 1-3 neighbors
  12 = max # of 1-4 neighbors
  39 = max # of special neighbors
  special bonds CPU = 0.000929056 secs
  read_data CPU = 0.00930568 secs
Read molecule mol1:
  32 atoms with max type 4
  32 bonds with max type 6
  48 angles with max type 8
  64 dihedrals with max type 9
  16 impropers with max type 4
Read molecule mol2:
  32 atoms with max type 6
  33 bonds with max type 10
  54 angles with max type 16
  79 dihedrals with max type 19
  22 impropers with max type 7
Read molecule mol3:
  46 atoms with max type 6
  47 bonds with max type 10
  75 angles with max type 16
  105 dihedrals with max type 19
  29 impropers with max type 7
Read molecule mol4:
  46 atoms with max type 6
  48 bonds with max type 13
  81 angles with max type 22
  121 dihedrals with max type 36
  35 impropers with max type 9
Read molecule mol5:
  50 atoms with max type 6
  51 bonds with max type 10
  84 angles with max type 16
  118 dihedrals with max type 19
  36 impropers with max type 7
Read molecule mol6:
  50 atoms with max type 6
  52 bonds with max type 10
  90 angles with max type 16
  135 dihedrals with max type 19
  42 impropers with max type 5
dynamic group bond_react_MASTER_group defined
dynamic group statted_grp_REACT defined
PPPM initialization ...
WARNING: System is not charge neutral, net charge = -0.004 (../kspace.cpp:304)
  using 12-bit tables for long-range coulomb (../kspace.cpp:323)
  G vector (1/distance) = 0.255611
  grid = 6 6 6
  stencil order = 5
  estimated absolute RMS force accuracy = 0.00974692
  estimated relative force accuracy = 2.93525e-05
  using double precision FFTs
  3d grid and FFT values/proc = 1331 216
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.5
  ghost atom cutoff = 10.5
  binsize = 5.25, bins = 4 4 4
  2 neighbor lists, perpetual/occasional/extra = 1 1 0
  (1) pair lj/class2/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) fix bond/react, occasional, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Setting up Verlet run ...
  Unit style    : real
  Current step  : 0
  Time step     : 1
Per MPI rank memory allocation (min/avg/max) = 31.14 | 31.14 | 31.14 Mbytes
Step Temp Press Density f_rxn1[1] f_rxn1[2] f_rxn1[3] 
       0    320.13638    -376.0844   0.76796752            0            0            0 
     100    520.00782    3952.7008   0.76796752            8            0            0 
     200     499.9174    2360.8219   0.76796752            8            3            1 
     300    583.93895    2453.7374   0.76796752            8            3            2 
     400    560.65536   -2243.3464   0.76796752            8            3            3 
     500    556.27995    3598.7044   0.76796752            8            3            3 
     600     570.8397   -3340.1826   0.76796752            8            4            4 
     700    456.89894   -1087.8081   0.76796752            8            4            4 
     800    572.91817   -776.19188   0.76796752            8            4            4 
     900    530.13621   -246734.46   0.76796752            8            4            5 
    1000    542.34698    1044.0793   0.76796752            8            4            5 
    1100    562.86339    1207.1715   0.76796752            8            4            5 
    1200     520.1559    2725.6523   0.76796752            8            4            5 
    1300    534.01667     951.0972   0.76796752            8            4            5 
    1400    478.68681    1184.9224   0.76796752            8            4            5 
    1500    509.05445    2020.5224   0.76796752            8            4            5 
    1600     549.5382    810.17577   0.76796752            8            4            5 
    1700    549.46882   -6349.7751   0.76796752            8            4            5 
    1800    496.77334    3953.1043   0.76796752            8            4            5 
    1900    522.28719   -2271.7599   0.76796752            8            4            6 
    2000    569.95975    5633.4352   0.76796752            8            4            6 
    2100     590.8418    2355.8447   0.76796752            8            4            6 
    2200    537.64787    6459.6743   0.76796752            8            4            6 
    2300    548.38487   -1566.3528   0.76796752            8            4            6 
    2400    533.50353     6755.664   0.76796752            8            4            6 
    2500    512.57053    325.30968   0.76796752            8            4            6 
    2600     498.4597   -2468.1165   0.76796752            8            4            6 
    2700    559.03937    2428.3446   0.76796752            8            4            6 
    2800    585.85721   -2896.3607   0.76796752            8            4            6 
    2900    523.18635     1391.254   0.76796752            8            4            6 
    3000    524.62076    375.02973   0.76796752            8            4            6 
    3100    534.65688   -1522.7879   0.76796752            8            4            6 
    3200    499.42665    3725.5476   0.76796752            8            4            6 
    3300    514.36972    1725.8329   0.76796752            8            4            6 
    3400    482.52662    4648.5013   0.76796752            8            4            6 
    3500    495.36836     967.3482   0.76796752            8            4            6 
    3600    583.28736    745.21794   0.76796752            8            4            6 
    3700    531.99717   -804.39572   0.76796752            8            4            6 
    3800    555.08359    -2381.363   0.76796752            8            4            6 
    3900     520.1818   -547.34169   0.76796752            8            4            6 
    4000    444.38804   -2488.7881   0.76796752            8            4            6 
    4100    518.65622   -3135.9573   0.76796752            8            4            6 
    4200    484.15227   -1040.2447   0.76796752            8            4            6 
    4300    514.58006    550.14626   0.76796752            8            4            6 
    4400    579.81405   -849.81454   0.76796752            8            4            6 
    4500     522.8698     5222.654   0.76796752            8            4            6 
    4600    490.78275    3251.2892   0.76796752            8            4            6 
    4700    492.64299    3785.3482   0.76796752            8            4            6 
    4800    500.11059    4441.8978   0.76796752            8            4            6 
    4900    536.80009    965.33724   0.76796752            8            4            6 
    5000    516.98575   -3794.4213   0.76796752            8            4            6 
    5100    516.76648   -3593.9106   0.76796752            8            4            6 
    5200     521.6379   -6532.7773   0.76796752            8            4            6 
    5300    535.64798     2931.412   0.76796752            8            4            6 
    5400    559.83266    7628.1659   0.76796752            8            4            6 
    5500    538.91756    2841.6746   0.76796752            8            4            6 
    5600    539.13999    10445.173   0.76796752            8            4            6 
    5700    501.56603   -2106.3309   0.76796752            8            4            6 
    5800    496.72952   -4831.0565   0.76796752            8            4            6 
    5900    536.12979   -3916.8197   0.76796752            8            4            6 
    6000    553.10092    3142.6871   0.76796752            8            4            6 
    6100    558.09546     3154.584   0.76796752            8            4            6 
    6200    523.48472    9807.0034   0.76796752            8            4            6 
    6300    551.80343   -3608.2078   0.76796752            8            4            6 
    6400    484.28359    2255.4675   0.76796752            8            4            6 
    6500    560.68443   -4826.4868   0.76796752            8            4            6 
    6600    604.50797    402.32183   0.76796752            8            4            6 
    6700    538.84714   -7670.3312   0.76796752            8            4            6 
    6800    528.82853   -380.32058   0.76796752            8            4            6 
    6900    579.30919    4438.4574   0.76796752            8            4            6 
    7000     540.3406    3738.0524   0.76796752            8            4            6 
    7100    519.53645   -1825.5563   0.76796752            8            4            6 
    7200      474.136    1657.3863   0.76796752            8            4            6 
    7300    485.55159   -221.84939   0.76796752            8            4            6 
    7400    527.38494    1037.1777   0.76796752            8            4            6 
    7500    517.14767   -2313.5823   0.76796752            8            4            6 
    7600    517.95967   -4763.4709   0.76796752            8            4            6 
    7700    513.63507    4819.0253   0.76796752            8            4            6 
    7800    503.56828    1295.1212   0.76796752            8            4            6 
    7900    520.87804    1506.9417   0.76796752            8            4            6 
    8000    509.46453   -5800.0971   0.76796752            8            4            6 
    8100    566.67059    6065.4607   0.76796752            8            4            6 
    8200    592.53068    1097.2277   0.76796752            8            4            6 
    8300    529.55235   -580.81757   0.76796752            8            4            6 
    8400    518.22587    560.45589   0.76796752            8            4            6 
    8500    521.94561    5325.9459   0.76796752            8            4            6 
    8600    510.54416   -1929.1967   0.76796752            8            4            6 
    8700    562.71252   -629.90392   0.76796752            8            4            6 
    8800    540.23123   -3484.3893   0.76796752            8            4            6 
    8900    513.82411    -5227.152   0.76796752            8            4            6 
    9000     534.3307    -3299.088   0.76796752            8            4            6 
    9100    509.24467   -5676.2775   0.76796752            8            4            6 
    9200     506.3216   -7043.8493   0.76796752            8            4            7 
    9300    480.37682    2380.4696   0.76796752            8            4            7 
    9400    546.15532    1831.0103   0.76796752            8            4            7 
    9500    567.18341    3839.9843   0.76796752            8            4            7 
    9600    536.14883    4258.5304   0.76796752            8            4            7 
    9700    496.04153    3321.3561   0.76796752            8            4            7 
    9800    531.78927    3124.9156   0.76796752            8            4            7 
    9900    530.91395    38.987859   0.76796752            8            4            7 
   10000    551.22761    1027.5706   0.76796752            8            4            7 
Loop time of 57.7096 on 1 procs for 10000 steps with 320 atoms

Performance: 14.972 ns/day, 1.603 hours/ns, 173.281 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.621     | 11.621     | 11.621     |   0.0 | 20.14
Bond    | 11.151     | 11.151     | 11.151     |   0.0 | 19.32
Kspace  | 2.2403     | 2.2403     | 2.2403     |   0.0 |  3.88
Neigh   | 25.467     | 25.467     | 25.467     |   0.0 | 44.13
Comm    | 0.90467    | 0.90467    | 0.90467    |   0.0 |  1.57
Output  | 0.0017984  | 0.0017984  | 0.0017984  |   0.0 |  0.00
Modify  | 6.2622     | 6.2622     | 6.2622     |   0.0 | 10.85
Other   |            | 0.06192    |            |       |  0.11

Nlocal:    320 ave 320 max 320 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3240 ave 3240 max 3240 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    54336 ave 54336 max 54336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 54336
Ave neighs/atom = 169.8
Ave special neighs/atom = 11.3063
Neighbor list builds = 10000
Dangerous builds = 0

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:58
